2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid

C17H22O5 — CID 155566626

IUPAC2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid
SMILESCC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIInChI=1S/C17H22O5/c1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17/h5-6,10-12,18-19H,3-4,7-8H2,1-2H3,(H,20,21)/t10-,11+,12+/m0/s1
InChIKeyFBRJOSKSCYKYLF-QJPTWQEYSA-N
MW306.36 g/mol
LogP2.43
Rot. Bonds2

About 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid

2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid (PubChem CID 155566626) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid
PubChem CID155566626
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid
SMILESCC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
InChIInChI=1S/C17H22O5/c1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17/h5-6,10-12,18-19H,3-4,7-8H2,1-2H3,(H,20,21)/t10-,11+,12+/m0/s1
InChIKeyFBRJOSKSCYKYLF-QJPTWQEYSA-N
XLogP2.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid?
The IUPAC name of 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid (CID 155566626) is 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid?
The canonical SMILES for 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid is CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21.
What is the InChIKey of 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid?
The InChIKey is FBRJOSKSCYKYLF-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H22O5/c1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17/h5-6,10-12,18-19H,3-4,7-8H2,1-2H3,(H,20,21)/t10-,11+,12+/m0/s1.
What are the key properties of 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid?
2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]acetic acid is sourced from PubChem (CID 155566626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).