7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one

C24H34O5 — CID 163044235

IUPAC7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one
SMILESCC1(C)[C@H]2CC[C@@H](COc3ccc4c(c3)OC(=O)CC4)[C@@](C)(O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C24H34O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5,8,13,16,19-20,25,27H,6-7,9-12,14H2,1-4H3/t16-,19+,20-,23-,24+/m0/s1
InChIKeyLMBYKBUOKRNKSI-RPZPBAIQSA-N
MW402.53 g/mol
LogP3.88
Rot. Bonds3

About 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one

7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one (PubChem CID 163044235) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one
PubChem CID163044235
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one
SMILESCC1(C)[C@H]2CC[C@@H](COc3ccc4c(c3)OC(=O)CC4)[C@@](C)(O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C24H34O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5,8,13,16,19-20,25,27H,6-7,9-12,14H2,1-4H3/t16-,19+,20-,23-,24+/m0/s1
InChIKeyLMBYKBUOKRNKSI-RPZPBAIQSA-N
XLogP3.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one with MolForge

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Related Compounds

7-[[(1S,2S,4aR,6S,8aR)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 163037692
7-[[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 40535656
7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 95796277
7-[[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 42648574
(2-oxo-3,4-dihydrochromen-7-yl) dihydrogen phosphate
CID 56839872
(2R,4aR,9aR)-6-(2-methoxyethoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 51050060
7-[(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3,4-dihydrochromen-2-one;hydrochloride
CID 141250881
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride
CID 176936725
7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one
CID 177254635
(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
CID 10703779
benzene;(2-oxo-3,4-dihydrochromen-6-yl) acetate
CID 142101371
7-[(4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
CID 85433038

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one?
The IUPAC name of 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one (CID 163044235) is 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one is CC1(C)[C@H]2CC[C@@H](COc3ccc4c(c3)OC(=O)CC4)[C@@](C)(O)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one?
The InChIKey is LMBYKBUOKRNKSI-RPZPBAIQSA-N. The full InChI is InChI=1S/C24H34O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5,8,13,16,19-20,25,27H,6-7,9-12,14H2,1-4H3/t16-,19+,20-,23-,24+/m0/s1.
What are the key properties of 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one?
7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one has a molecular weight of 402.53 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 163044235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).