1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

C20H37N3O3 — CID 162824931

IUPAC1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(CCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCN/C(N)=N/C)[C@H]2C1
InChIInChI=1S/C20H37N3O3/c1-14(5-4-12-24)15-6-8-19(2,25)16-7-9-20(26,17(16)13-15)10-11-23-18(21)22-3/h15-17,24-26H,1,4-13H2,2-3H3,(H3,21,22,23)/t15-,16-,17-,19+,20+/m0/s1
InChIKeyCLNFVVYFMAURGO-HROONELDSA-N
MW367.53 g/mol
LogP1.55
Rot. Bonds7

About 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (PubChem CID 162824931) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
PubChem CID162824931
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
SMILESC=C(CCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCN/C(N)=N/C)[C@H]2C1
InChIInChI=1S/C20H37N3O3/c1-14(5-4-12-24)15-6-8-19(2,25)16-7-9-20(26,17(16)13-15)10-11-23-18(21)22-3/h15-17,24-26H,1,4-13H2,2-3H3,(H3,21,22,23)/t15-,16-,17-,19+,20+/m0/s1
InChIKeyCLNFVVYFMAURGO-HROONELDSA-N
XLogP1.55
TPSA111.10 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (CID 162824931) is 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is C=C(CCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCN/C(N)=N/C)[C@H]2C1.
What is the InChIKey of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
The InChIKey is CLNFVVYFMAURGO-HROONELDSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-14(5-4-12-24)15-6-8-19(2,25)16-7-9-20(26,17(16)13-15)10-11-23-18(21)22-3/h15-17,24-26H,1,4-13H2,2-3H3,(H3,21,22,23)/t15-,16-,17-,19+,20+/m0/s1.
What are the key properties of 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?
1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine has a molecular weight of 367.53 g/mol, XLogP of 1.55, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3aS,4R,7S,8aS)-1,4-dihydroxy-7-(5-hydroxypent-1-en-2-yl)-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162824931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).