(1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

C16H28O3 — CID 53248404

IUPAC(1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
SMILESCO[C@H]1C=C(C)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C16H28O3/c1-11-9-12(19-5)13-14(2,3)7-6-8-15(13,4)16(11,18)10-17/h9,12-13,17-18H,6-8,10H2,1-5H3/t12-,13-,15-,16+/m0/s1
InChIKeyAZUJYVZGKJZCIK-DARAHFNDSA-N
MW268.40 g/mol
LogP2.52
Rot. Bonds2

About (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

(1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol (PubChem CID 53248404) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol.

Molecular Properties

Compound Name(1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
PubChem CID53248404
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
SMILESCO[C@H]1C=C(C)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C16H28O3/c1-11-9-12(19-5)13-14(2,3)7-6-8-15(13,4)16(11,18)10-17/h9,12-13,17-18H,6-8,10H2,1-5H3/t12-,13-,15-,16+/m0/s1
InChIKeyAZUJYVZGKJZCIK-DARAHFNDSA-N
XLogP2.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 23930356
1-[(2,5,5,8A-Tetramethyl-1,4,4A,6,7,8-hexahydronaphthalen-1-YL)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 44715261
(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
CID 134138872
(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol
CID 134146683
(1S,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol
CID 134153971
(1R,3S,4aR,4bS,7S,9R,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,9-diol
CID 137660669
6-epi-O-methylpereniporin A
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6-epi-Albrassitriol
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Ustusol C
CID 44557563
NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol
CID 24123446

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The IUPAC name of (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol (CID 53248404) is (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol.
What is the SMILES notation for (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The canonical SMILES for (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol is CO[C@H]1C=C(C)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The InChIKey is AZUJYVZGKJZCIK-DARAHFNDSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-9-12(19-5)13-14(2,3)7-6-8-15(13,4)16(11,18)10-17/h9,12-13,17-18H,6-8,10H2,1-5H3/t12-,13-,15-,16+/m0/s1.
What are the key properties of (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
(1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol has a molecular weight of 268.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,8aS)-1-(hydroxymethyl)-4-methoxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol is sourced from PubChem (CID 53248404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).