(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]

C28H34O6 — CID 10253979

IUPAC(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]
SMILESCC1(C)OC[C@]2(OC[C@H]3O[C@@H]([C@@H]4CC4(C)C)O[C@H]3[C@@H]2OCc2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C28H34O6/c1-26(2)14-21(26)25-32-22-16-30-28(17-31-27(3,4)34-28)24(23(22)33-25)29-15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21-25H,14-17H2,1-4H3/t21-,22+,23+,24-,25+,28-/m0/s1
InChIKeyTZSQJCJCMWEZNC-QETRRIEMSA-N
MW466.57 g/mol
LogP4.90
Rot. Bonds5

About (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]

(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] (PubChem CID 10253979) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID10253979
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(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]
SMILESCC1(C)OC[C@]2(OC[C@H]3O[C@@H]([C@@H]4CC4(C)C)O[C@H]3[C@@H]2OCc2ccc(-c3ccccc3)cc2)O1
InChIInChI=1S/C28H34O6/c1-26(2)14-21(26)25-32-22-16-30-28(17-31-27(3,4)34-28)24(23(22)33-25)29-15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21-25H,14-17H2,1-4H3/t21-,22+,23+,24-,25+,28-/m0/s1
InChIKeyTZSQJCJCMWEZNC-QETRRIEMSA-N
XLogP4.90
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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] with MolForge

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Related Compounds

(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
(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
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(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
(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
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
CID 53342934
CID 53342934
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is CC1(C)OC[C@]2(OC[C@H]3O[C@@H]([C@@H]4CC4(C)C)O[C@H]3[C@@H]2OCc2ccc(-c3ccccc3)cc2)O1.
What is the InChIKey of (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]?
The InChIKey is TZSQJCJCMWEZNC-QETRRIEMSA-N. The full InChI is InChI=1S/C28H34O6/c1-26(2)14-21(26)25-32-22-16-30-28(17-31-27(3,4)34-28)24(23(22)33-25)29-15-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,21-25H,14-17H2,1-4H3/t21-,22+,23+,24-,25+,28-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 466.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 10253979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).