(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one

C23H30O6 — CID 170990545

IUPAC(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIInChI=1S/C23H30O6/c1-11-5-6-17-21(2,3)19(26)16(25)9-22(17,4)23(11)8-13-15(24)7-12-14(18(13)29-23)10-28-20(12)27/h7,11,16-17,19,24-26H,5-6,8-10H2,1-4H3/t11-,16+,17-,19+,22-,23+/m0/s1
InChIKeyQNHLJWJDHJGJKS-HKQXWODYSA-N
MW402.49 g/mol
LogP2.94
Rot. Bonds

About (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one

(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one (PubChem CID 170990545) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one.

Molecular Properties

Compound Name(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
PubChem CID170990545
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one
SMILESC[C@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
InChIInChI=1S/C23H30O6/c1-11-5-6-17-21(2,3)19(26)16(25)9-22(17,4)23(11)8-13-15(24)7-12-14(18(13)29-23)10-28-20(12)27/h7,11,16-17,19,24-26H,5-6,8-10H2,1-4H3/t11-,16+,17-,19+,22-,23+/m0/s1
InChIKeyQNHLJWJDHJGJKS-HKQXWODYSA-N
XLogP2.94
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one?
The IUPAC name of (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one (CID 170990545) is (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one.
What is the SMILES notation for (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one?
The canonical SMILES for (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one is C[C@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O.
What is the InChIKey of (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one?
The InChIKey is QNHLJWJDHJGJKS-HKQXWODYSA-N. The full InChI is InChI=1S/C23H30O6/c1-11-5-6-17-21(2,3)19(26)16(25)9-22(17,4)23(11)8-13-15(24)7-12-14(18(13)29-23)10-28-20(12)27/h7,11,16-17,19,24-26H,5-6,8-10H2,1-4H3/t11-,16+,17-,19+,22-,23+/m0/s1.
What are the key properties of (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one?
(2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one has a molecular weight of 402.49 g/mol, XLogP of 2.94, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aS,7S,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[3,4-g][1]benzofuran]-6'-one is sourced from PubChem (CID 170990545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).