(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

C34H38O6 — CID 10392576

IUPAC(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCC1(C)OC[C@]2(OC[C@H]3O[C@H]([C@H]4C[C@@H]4CCc4ccccc4)O[C@H]3[C@@H]2OCc2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C34H38O6/c1-33(2)37-22-34(40-33)31(35-20-24-14-16-26(17-15-24)25-11-7-4-8-12-25)30-29(21-36-34)38-32(39-30)28-19-27(28)18-13-23-9-5-3-6-10-23/h3-12,14-17,27-32H,13,18-22H2,1-2H3/t27-,28-,29+,30+,31-,32-,34-/m0/s1
InChIKeyVCBAJZMSWZXCBC-LZTJXCDJSA-N
MW542.67 g/mol
LogP6.13
Rot. Bonds8

About (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (PubChem CID 10392576) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].

Molecular Properties

Compound Name(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
PubChem CID10392576
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCC1(C)OC[C@]2(OC[C@H]3O[C@H]([C@H]4C[C@@H]4CCc4ccccc4)O[C@H]3[C@@H]2OCc2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C34H38O6/c1-33(2)37-22-34(40-33)31(35-20-24-14-16-26(17-15-24)25-11-7-4-8-12-25)30-29(21-36-34)38-32(39-30)28-19-27(28)18-13-23-9-5-3-6-10-23/h3-12,14-17,27-32H,13,18-22H2,1-2H3/t27-,28-,29+,30+,31-,32-,34-/m0/s1
InChIKeyVCBAJZMSWZXCBC-LZTJXCDJSA-N
XLogP6.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] with MolForge

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Related Compounds

(2'R,3'aR,4S,7'S,7'aR)-2'-[(1R)-2,2-dimethylcyclopropyl]-2,2-dimethyl-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10253979
(2'R,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(E)-2-phenylethenyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10074708
(2'R,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-phenyl-7'-phenylmethoxyspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 11003850
(2'S,3'aR,4S,7'S,7'aR)-7'-methoxy-2,2-dimethyl-2'-[(1R,2R)-2-phenylcyclopropyl]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10044185
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(2'R,3'aR,4S,7'S,7'aR)-7'-methoxy-2,2-dimethyl-2'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10427826
(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol
CID 134933768
(4'aS,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]
CID 101406718
(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 15498581
(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
CID 53342934
CID 53342934

Frequently Asked Questions

What is the IUPAC name of (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The IUPAC name of (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (CID 10392576) is (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].
What is the SMILES notation for (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The canonical SMILES for (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is CC1(C)OC[C@]2(OC[C@H]3O[C@H]([C@H]4C[C@@H]4CCc4ccccc4)O[C@H]3[C@@H]2OCc2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The InChIKey is VCBAJZMSWZXCBC-LZTJXCDJSA-N. The full InChI is InChI=1S/C34H38O6/c1-33(2)37-22-34(40-33)31(35-20-24-14-16-26(17-15-24)25-11-7-4-8-12-25)30-29(21-36-34)38-32(39-30)28-19-27(28)18-13-23-9-5-3-6-10-23/h3-12,14-17,27-32H,13,18-22H2,1-2H3/t27-,28-,29+,30+,31-,32-,34-/m0/s1.
What are the key properties of (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] has a molecular weight of 542.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is sourced from PubChem (CID 10392576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).