(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione

C33H46O5 — CID 24754860

IUPAC(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione
SMILESC=CC[C@H]1C[C@H](COCc2ccccc2)[C@@H](C)C[C@]12OC(=O)[C@@]1(C)C(=O)[C@@H](C)[C@@H]([C@H](C)C[C@H](C)C=C)O[C@H]12
InChIInChI=1S/C33H46O5/c1-8-13-27-17-26(20-36-19-25-14-11-10-12-15-25)23(5)18-33(27)30-32(7,31(35)38-33)29(34)24(6)28(37-30)22(4)16-21(3)9-2/h8-12,14-15,21-24,26-28,30H,1-2,13,16-20H2,3-7H3/t21-,22-,23+,24+,26-,27+,28-,30-,32+,33+/m1/s1
InChIKeyFCSSFCIYKYJBLW-NARKSVPMSA-N
MW522.73 g/mol
LogP6.56
Rot. Bonds10

About (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione

(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione (PubChem CID 24754860) has the molecular formula C33H46O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione.

Molecular Properties

Compound Name(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione
PubChem CID24754860
Molecular FormulaC33H46O5
Molecular Weight522.73 g/mol
Exact Mass522.33
IUPAC Name(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione
SMILESC=CC[C@H]1C[C@H](COCc2ccccc2)[C@@H](C)C[C@]12OC(=O)[C@@]1(C)C(=O)[C@@H](C)[C@@H]([C@H](C)C[C@H](C)C=C)O[C@H]12
InChIInChI=1S/C33H46O5/c1-8-13-27-17-26(20-36-19-25-14-11-10-12-15-25)23(5)18-33(27)30-32(7,31(35)38-33)29(34)24(6)28(37-30)22(4)16-21(3)9-2/h8-12,14-15,21-24,26-28,30H,1-2,13,16-20H2,3-7H3/t21-,22-,23+,24+,26-,27+,28-,30-,32+,33+/m1/s1
InChIKeyFCSSFCIYKYJBLW-NARKSVPMSA-N
XLogP6.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione with MolForge

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Related Compounds

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Scutebata D
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dimethyl (2S)-2-[(1S,2R,7S,10R,12R,13R,14R)-12-benzoyloxy-9,9,13,14-tetramethyl-5,17-dioxo-4,8-dioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-18-en-18-yl]-3,3-dimethylpentanedioate
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(5-Oxooxolan-3-yl) (2R,3R,6S,9R,11S)-2-((2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl)-3,7,7,9-tetramethyl-10-oxo-1-oxaspiro(5.5)undec-4-ene-11-carboxylate
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CID 163009574

Frequently Asked Questions

What is the IUPAC name of (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione?
The IUPAC name of (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione (CID 24754860) is (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione.
What is the SMILES notation for (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione?
The canonical SMILES for (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione is C=CC[C@H]1C[C@H](COCc2ccccc2)[C@@H](C)C[C@]12OC(=O)[C@@]1(C)C(=O)[C@@H](C)[C@@H]([C@H](C)C[C@H](C)C=C)O[C@H]12.
What is the InChIKey of (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione?
The InChIKey is FCSSFCIYKYJBLW-NARKSVPMSA-N. The full InChI is InChI=1S/C33H46O5/c1-8-13-27-17-26(20-36-19-25-14-11-10-12-15-25)23(5)18-33(27)30-32(7,31(35)38-33)29(34)24(6)28(37-30)22(4)16-21(3)9-2/h8-12,14-15,21-24,26-28,30H,1-2,13,16-20H2,3-7H3/t21-,22-,23+,24+,26-,27+,28-,30-,32+,33+/m1/s1.
What are the key properties of (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione?
(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione has a molecular weight of 522.73 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione is sourced from PubChem (CID 24754860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).